MMsINC Database Search


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MMsINC code: MMs01359706

Type: Neutral
Formula: C₂₁H₁₈FNO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(C(OCc2ccccc2F)=O)c(O)cc1

InChI:

InChI=1/C21H18FNO6S/c1-28-20-9-5-4-8-18(20)23-30(26,27)15-10-11-19(24)16(12-15)21(25)29-13-14-6-2-3-7-17(14)22/h2-12,23-24H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6974 kcal/mol

Physical Properties
Molecular Weight: 431.44 g/mol	logS: -5.17976	SlogP: 3.9641	Reactive groups: 0

Topological Properties
Globularity: 0.170943	Sterimol/B1: 2.34822	Sterimol/B2: 2.81319	Sterimol/B3: 6.7802
Sterimol/B4: 8.74437	Sterimol/L: 15.9919

Surface and Volume Properties
Accessible surface: 637.167	Positive charged surface: 357.877	Negative charged surface: 279.29	Volume: 369.75
Hydrophobic surface: 476.81	Hydrophilic surface: 160.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.